methyl 3-[[5-benzyl-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzoate

C25H23N3O2S — CID 83286658

IUPACmethyl 3-[[5-benzyl-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzoate
SMILESCOC(=O)c1cccc(CSc2nnc(Cc3ccccc3)n2-c2cccc(C)c2)c1
InChIInChI=1S/C25H23N3O2S/c1-18-8-6-13-22(14-18)28-23(16-19-9-4-3-5-10-19)26-27-25(28)31-17-20-11-7-12-21(15-20)24(29)30-2/h3-15H,16-17H2,1-2H3
InChIKeyNXKJPWHTYRFIAJ-UHFFFAOYSA-N
MW429.55 g/mol
LogP5.25
Rot. Bonds7

About methyl 3-[[5-benzyl-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzoate

methyl 3-[[5-benzyl-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzoate (PubChem CID 83286658) has the molecular formula C25H23N3O2S and a molecular weight of 429.55 g/mol. Its IUPAC name is methyl 3-[[5-benzyl-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzoate.

Molecular Properties

Compound Namemethyl 3-[[5-benzyl-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzoate
PubChem CID83286658
Molecular FormulaC25H23N3O2S
Molecular Weight429.55 g/mol
Exact Mass429.15
IUPAC Namemethyl 3-[[5-benzyl-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzoate
SMILESCOC(=O)c1cccc(CSc2nnc(Cc3ccccc3)n2-c2cccc(C)c2)c1
InChIInChI=1S/C25H23N3O2S/c1-18-8-6-13-22(14-18)28-23(16-19-9-4-3-5-10-19)26-27-25(28)31-17-20-11-7-12-21(15-20)24(29)30-2/h3-15H,16-17H2,1-2H3
InChIKeyNXKJPWHTYRFIAJ-UHFFFAOYSA-N
XLogP5.25
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.55
LogP ≤ 55.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[[5-benzyl-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzoate?
The IUPAC name of methyl 3-[[5-benzyl-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzoate (CID 83286658) is methyl 3-[[5-benzyl-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzoate.
What is the SMILES notation for methyl 3-[[5-benzyl-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzoate?
The canonical SMILES for methyl 3-[[5-benzyl-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzoate is COC(=O)c1cccc(CSc2nnc(Cc3ccccc3)n2-c2cccc(C)c2)c1.
What is the InChIKey of methyl 3-[[5-benzyl-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzoate?
The InChIKey is NXKJPWHTYRFIAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23N3O2S/c1-18-8-6-13-22(14-18)28-23(16-19-9-4-3-5-10-19)26-27-25(28)31-17-20-11-7-12-21(15-20)24(29)30-2/h3-15H,16-17H2,1-2H3.
What are the key properties of methyl 3-[[5-benzyl-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzoate?
methyl 3-[[5-benzyl-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzoate has a molecular weight of 429.55 g/mol, XLogP of 5.25, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[5-benzyl-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzoate is sourced from PubChem (CID 83286658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).